CID 138453968

Deoxypalytoxin

Structural Information

Molecular Formula
C129H223N3O53
SMILES
C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H](C[C@@H]3[C@@H]([C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@H]([C@@H]4C[C@H]([C@@H]([C@H](O4)C[C@H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CC/C=C\C=C\C[C@H]([C@@H]([C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C[C@@H](C)CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C=C/C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O)C
InChI
InChI=1S/C129H223N3O53/c1-63(31-35-81(142)108(157)103(152)69(7)49-94-112(161)118(167)111(160)92(180-94)38-37-76(137)82(143)52-73-51-74-54-93(177-73)90(176-74)40-39-89-85(146)53-75(62-130)178-89)25-22-29-78(139)105(154)77(138)27-18-12-9-13-20-30-91-110(159)117(166)113(162)97(179-91)56-84(145)83(144)55-95-107(156)87(148)58-96(181-95)106(155)80(141)36-34-70(134)33-32-66(4)88(149)61-129(175)125(173)123(172)115(164)99(183-129)50-71(135)26-17-11-10-14-21-42-128-60-65(3)59-127(8,185-128)100(184-128)46-64(2)24-16-15-19-28-79(140)109(158)116(165)120(169)122(171)124-121(170)119(168)114(163)98(182-124)57-86(147)102(151)67(5)47-72(136)48-68(6)104(153)126(174)132-44-41-101(150)131-43-23-45-133/h9,12-13,18,22,25,32-33,37-38,41,44,47,64-66,68-100,102-125,133-149,151-173,175H,1,10-11,14-17,19-21,23-24,26-31,34-36,39-40,42-43,45-46,48-62,130H2,2-8H3,(H,131,150)(H,132,174)/b13-9-,18-12+,25-22-,33-32+,38-37-,44-41+,67-47+/t64-,65-,66-,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91-,92+,93-,94+,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110-,111+,112-,113+,114-,115-,116-,117+,118-,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1
InChIKey
GNUXTROKUYRQMR-DJTXWYTBSA-N
Compound name
(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-8,9,10,17,18,19-hexahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2662.4846 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2663.4919 480.8
[M+Na]+ 2685.4738 474.5
[M-H]- 2661.4773 497.4
[M+NH4]+ 2680.5184 478.6
[M+K]+ 2701.4478 474.1
[M+H-H2O]+ 2645.4819 462.0
[M+HCOO]- 2707.4828 473.7
[M+CH3COO]- 2721.4985 469.9
[M+Na-2H]- 2683.4593 497.5
[M]+ 2662.4841 445.7
[M]- 2662.4851 445.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.